GENERAL INFO

Title: 000016843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 3 I 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -348.733840107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5118 -0.0003 0.0000 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4517 -42.7683 -42.7685 0.0003 0.0012 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -348.733836687 Eh
Zero-point correction 0.012090 Eh
Thermal correction to Energy 0.017157 Eh
Thermal correction to Enthalpy 0.018101 Eh
Thermal correction to Gibbs Free Energy -0.018485 Eh
Sum of electronic and zero-point Energies -348.721746 Eh
Sum of electronic and thermal Energies -348.716680 Eh
Sum of electronic and thermal Enthalpies -348.715735 Eh
Sum of electronic and thermal Free Energies -348.752322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5118 -0.0001 0.0001 1.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6538 -42.7698 -42.7671 0.0017 -0.0003 -0.0001

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